C796-0551 Screening compound: ethyl 5-(4-ethoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

C796-0551 Screening compound: ethyl 5-(4-ethoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
C796-0551 Screening compound: ethyl 5-(4-ethoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C796-0551
ethyl 5-(4-ethoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C796-0551

Molecular Formula

C23H23N3O5 (C23 H23 N3 O5)

Compound Name

ethyl 5-(4-ethoxyphenyl)-1-(4-methylphenyl)-4,6-dioxo-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

IUPAC name

ethyl 5-(4-ethoxyphenyl)-1-(4-methylphenyl)-46-dioxo-1H3aH4H5H6H6aH-pyrrolo[34-c]pyrazole-3-carboxylate

SMILES

CCOC(C(C(C1C(N2c(cc3)ccc3OCC)=O)C2=O)=NN1c1ccc(C)cc1)=O

InChI

InChI=1S/C23H23N3O5/c1-4-30-17-12-10-15(11-13-17)25-21(27)18-19(23(29)31-5-2)24-26(20(18)22(25)28)16-8-6-14(3)7-9-16/h6-13,18,20H,4-5H2,1-3H3

InChI Key

UURSOTXSBVFFQH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04224835

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.309

Distribution Coefficient, logD

3.260

Water Solubility, LogSw

-3.19

Polar Surface Area

69.597

Acid Dissociation Constant (pKa)

8.33

Base Dissociation Constant (pKb)

-1.33

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.40

C796-0551 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
Targets:
  • Proteases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C796-0551 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C796-0551?
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What is the minimum amount of C796-0551 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C796-0551
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C796-0551
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C796-0551 available by request